start feco5

# Fe(CO)5 ... there are two symmetry distinct types of CO molecules

geometry units au
  symmetry group d3h

  fe 0.0 0.0 0.0 

  c 0.0 0.0 3.414358 
  o 0.0 0.0 5.591323 

  c 2.4417087 2.4417087 0.0 
  o 3.9810552 3.9810552 0.0 
end

basis
  fe library 3-21g
  o  library 3-21g
  c  library 3-21g
end

basis "cd basis" 
  o library "DGauss A1 DFT Coulomb Fitting"
  c library "DGauss A1 DFT Coulomb Fitting"
 fe library "DGauss A1 DFT Coulomb Fitting"
end

dft
  xc becke88 lyp
end

task dft